Dalton

Description

From the Dalton web site: Dalton is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.

Dalton Home Page

Version

2.0

Authorized Users

CIRCE account holders

Platforms

CIRCE cluster

Modules

Dalton requires the following module file with prerequisites to run:

apps/dalton/2.0
See Modules for more information.

Note to Users about the Dalton License

1. Any published work arising from use of the Dalton program must acknowledge the program with an appropriate citation. A suitable text for Release 2 revision 0 would be:

”Dalton, a molecular electronic structure program, Release 2.0 (2005),
see http://www.kjemi.uio.no/software/dalton/dalton.html”

When certain features of Dalton are used in published work, we encourage the authors to cite the papers that describe their implementation, as indicated in the manual.

2. The experimental nature of this program means that there is no warranty of correctness of results nor fitness for a particular purpose and that the authors of Dalton cannot be held responsible in any way for any consequences arising from the use of the program. While every attempt will be made to correct any errors reported, the authors of Dalton are not obliged to make such corrections, nor is there any support for users implied by making the program available.

Running Dalton Jobs on CIRCE

The Dalton Program Manual is essential to understanding the application and making the most of it. Please refer to the Additional Documentation section for a link to the guide.

Note: Make sure to run your job from your $WORK directory.

If, for example, you have a Dalton input file named dalton.in, and a molecule file named dalton.mol, you would set up a submit script like this:

The script below (for testing, name it “dalton-test.sh”) can be copied into your job directory (the folder with your input files) and modified so that you can submit batch processes to the queue. For help on submitting jobs to the queue, see our SLURM User’s Guide. Scripts are provided as examples only. Your SLURM executables, tools, and options will vary.

#!/bin/bash
#
#SBATCH --comment=dalton-test
#SBATCH --ntasks=8
#SBATCH --job-name=dalton-test
#SBATCH --output=output.%j.dalton-test
#SBATCH --time=01:00:00

#### Slurm 8 processor Dalton test to run for 1 hour.

module purge
module load apps/dalton/2.0

mpirun dalton dalton.in dalton.mol

Next, you can change to your job’s directory, and run the sbatch command to submit the job:

[user@login0 ~]$ cd my/jobdir
[user@login0 jobdir]$ sbatch ./dalton-test.sh

You can view the status of your job with the “squeue -u <username>” command

Benchmarks and Tests

The following folders contain input parameters for known Dalton tests:

' /opt/apps/dalton/2.0/tests

Additional Documentation

Dalton User Guide
- Dalton Program Manual
- /opt/apps/dalton/2.0/dalton20manual.pdf

More Job Information

See the following for more detailed job submission information:

Reporting Bugs

Report bugs with Dalton to the IT Help Desk: rc-help@usf.edu